N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 710594
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H27N7O/c1-13-14(10-19-23(13)3)11-22(2)17(25)16-12-24(21-20-16)9-7-15-6-4-5-8-18-15/h10,12,15,18H,4-9,11H2,1-3H3
• InChIKey: PECZPYFTZXQPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5716214
• LogD (pH = 7.4): -2.1557474
• Log P: 0.6616568
• 摩尔折射率: 119.8859 cm^3
• 极化性: 36.34506 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.16
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6